REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fzu_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LAKPGGSLRL ScAASGFRFT FNNYYMDWVR QAPGQGLEWV DATA SEQUENCE SRISSSGDPT WYADSVKGRF TISRENAKNT LFLQMNSLRA EDTAVYYcAS DATA SEQUENCE LTTGSDSWGQ GVLVTVSSAS TKGPSVFPLA PSSXXXXXGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.484 176.600 -0.193 0.000 1.382 1 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 1 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 2 V N 3.610 123.348 119.914 -0.294 0.000 2.726 2 V HA 0.081 4.201 4.120 -0.000 0.000 0.304 2 V C 0.494 176.400 176.094 -0.313 0.000 1.115 2 V CA 0.693 62.706 62.300 -0.478 0.000 1.264 2 V CB 0.864 32.283 31.823 -0.673 0.000 0.867 2 V HN 0.786 nan 8.190 nan 0.000 0.498 3 Q N 4.712 124.334 119.800 -0.297 0.000 2.372 3 Q HA 0.604 4.944 4.340 -0.000 0.000 0.273 3 Q C -1.222 174.680 176.000 -0.163 0.000 1.078 3 Q CA -0.687 55.009 55.803 -0.179 0.000 0.806 3 Q CB 2.985 31.647 28.738 -0.126 0.000 1.332 3 Q HN 0.603 nan 8.270 nan 0.000 0.435 4 L N 1.979 123.138 121.223 -0.106 0.000 2.349 4 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 4 L C -0.666 176.176 176.870 -0.046 0.000 0.996 4 L CA -1.000 53.786 54.840 -0.090 0.000 0.825 4 L CB 1.973 43.978 42.059 -0.090 0.000 1.243 4 L HN 0.240 nan 8.230 nan 0.000 0.412 5 V N 2.504 122.389 119.914 -0.050 0.000 2.448 5 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 5 V C -0.311 175.787 176.094 0.007 0.000 1.025 5 V CA -0.742 61.550 62.300 -0.013 0.000 0.859 5 V CB 1.843 33.653 31.823 -0.022 0.000 0.988 5 V HN 0.707 nan 8.190 nan 0.000 0.431 6 E N 2.166 122.400 120.200 0.056 0.000 2.227 6 E HA 0.826 5.176 4.350 -0.000 0.000 0.268 6 E C -0.555 176.092 176.600 0.079 0.000 0.990 6 E CA -0.512 55.952 56.400 0.107 0.000 0.856 6 E CB 1.862 31.696 29.700 0.223 0.000 1.159 6 E HN 0.564 nan 8.360 nan 0.000 0.401 7 S N -1.064 114.686 115.700 0.084 0.000 2.547 7 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 7 S C 0.268 174.889 174.600 0.035 0.000 1.150 7 S CA -0.271 57.953 58.200 0.040 0.000 0.850 7 S CB 1.428 64.645 63.200 0.028 0.000 1.118 7 S HN 0.633 nan 8.310 nan 0.000 0.461 8 G N 1.441 110.233 108.800 -0.014 0.000 2.658 8 G HA2 0.365 4.325 3.960 -0.000 0.000 0.217 8 G HA3 0.365 4.325 3.960 -0.000 0.000 0.217 8 G C 0.963 175.837 174.900 -0.044 0.000 1.319 8 G CA 0.880 45.961 45.100 -0.032 0.000 0.885 8 G HN 0.982 nan 8.290 nan 0.000 0.553 9 G N -1.735 107.021 108.800 -0.074 0.000 2.633 9 G HA2 0.495 4.454 3.960 -0.000 0.000 0.198 9 G HA3 0.495 4.454 3.960 -0.000 0.000 0.198 9 G C 0.852 175.682 174.900 -0.117 0.000 1.198 9 G CA 1.128 46.157 45.100 -0.117 0.000 0.685 9 G HN 1.724 nan 8.290 nan 0.000 0.868 10 G N -0.315 108.422 108.800 -0.104 0.000 2.466 10 G HA2 0.199 4.158 3.960 -0.000 0.000 0.218 10 G HA3 0.199 4.158 3.960 -0.000 0.000 0.218 10 G C -0.825 174.024 174.900 -0.085 0.000 1.237 10 G CA -0.047 44.997 45.100 -0.095 0.000 0.954 10 G HN 1.252 nan 8.290 nan 0.000 0.580 11 L N 0.832 122.013 121.223 -0.071 0.000 2.334 11 L HA 1.026 5.366 4.340 -0.000 0.000 0.272 11 L C 0.410 177.268 176.870 -0.020 0.000 1.020 11 L CA 0.114 54.927 54.840 -0.044 0.000 0.812 11 L CB 1.256 43.291 42.059 -0.039 0.000 1.264 11 L HN 2.594 nan 8.230 nan 0.000 0.439 12 A N 2.817 125.643 122.820 0.010 0.000 2.544 12 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 12 A C -1.631 175.976 177.584 0.040 0.000 1.055 12 A CA -0.881 51.163 52.037 0.012 0.000 0.651 12 A CB 1.078 20.067 19.000 -0.019 0.000 1.296 12 A HN 0.619 nan 8.150 nan 0.000 0.431 13 K N 0.517 120.937 120.400 0.033 0.000 2.156 13 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 13 K C -2.814 173.807 176.600 0.035 0.000 0.950 13 K CA -1.924 54.389 56.287 0.043 0.000 0.849 13 K CB 1.273 33.795 32.500 0.037 0.000 1.100 13 K HN 0.298 nan 8.250 nan 0.000 0.434 14 P HA -0.113 nan 4.420 nan 0.000 0.256 14 P C 0.657 177.973 177.300 0.028 0.000 1.173 14 P CA 1.274 64.397 63.100 0.038 0.000 0.768 14 P CB 0.117 31.840 31.700 0.038 0.000 0.758 15 G N 2.423 111.239 108.800 0.026 0.000 2.284 15 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 15 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 15 G C 0.732 175.638 174.900 0.010 0.000 1.009 15 G CA -0.177 44.933 45.100 0.018 0.000 0.625 15 G HN 0.834 nan 8.290 nan 0.000 0.501 16 G N -0.006 108.799 108.800 0.009 0.000 2.680 16 G HA2 0.431 4.391 3.960 -0.000 0.000 0.274 16 G HA3 0.431 4.391 3.960 -0.000 0.000 0.274 16 G C 0.112 175.000 174.900 -0.020 0.000 1.292 16 G CA 1.198 46.294 45.100 -0.006 0.000 1.007 16 G HN 1.236 nan 8.290 nan 0.000 0.578 17 S N -1.572 114.101 115.700 -0.044 0.000 2.546 17 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 17 S C -0.836 173.699 174.600 -0.108 0.000 1.121 17 S CA -0.528 57.626 58.200 -0.076 0.000 0.887 17 S CB 1.203 64.363 63.200 -0.067 0.000 1.094 17 S HN 0.502 nan 8.310 nan 0.000 0.474 18 L N 2.246 123.367 121.223 -0.170 0.000 2.434 18 L HA 0.664 5.004 4.340 -0.000 0.000 0.260 18 L C -0.573 176.153 176.870 -0.240 0.000 0.983 18 L CA -0.847 53.877 54.840 -0.194 0.000 0.820 18 L CB 2.495 44.416 42.059 -0.231 0.000 1.361 18 L HN 0.630 nan 8.230 nan 0.000 0.410 19 R N 2.026 122.412 120.500 -0.190 0.000 2.778 19 R HA 0.872 5.212 4.340 -0.000 0.000 0.277 19 R C -1.979 174.225 176.300 -0.159 0.000 0.977 19 R CA -0.479 55.516 56.100 -0.176 0.000 0.950 19 R CB 1.617 31.860 30.300 -0.095 0.000 1.165 19 R HN 0.572 nan 8.270 nan 0.000 0.474 20 L N 2.552 123.677 121.223 -0.162 0.000 2.401 20 L HA 0.589 4.928 4.340 -0.000 0.000 0.266 20 L C -0.780 176.157 176.870 0.113 0.000 0.991 20 L CA -0.907 53.853 54.840 -0.133 0.000 0.818 20 L CB 2.433 44.207 42.059 -0.476 0.000 1.321 20 L HN 0.936 nan 8.230 nan 0.000 0.413 21 S N 0.331 116.137 115.700 0.176 0.000 2.632 21 S HA 0.736 5.206 4.470 -0.000 0.000 0.289 21 S C -1.075 173.622 174.600 0.162 0.000 1.115 21 S CA -0.836 57.443 58.200 0.131 0.000 0.889 21 S CB 2.273 65.480 63.200 0.012 0.000 1.116 21 S HN 0.715 nan 8.310 nan 0.000 0.486 22 c N 1.374 119.978 118.600 0.007 0.000 2.608 22 c HA 0.839 5.409 4.570 -0.000 0.000 0.325 22 c C -0.298 173.700 174.090 -0.154 0.000 1.147 22 c CA -0.055 56.247 56.329 -0.045 0.000 1.359 22 c CB 0.180 42.607 42.510 -0.138 0.000 1.912 22 c HN 1.272 nan 8.230 nan 0.000 0.466 23 A N 4.133 126.872 122.820 -0.134 0.000 2.276 23 A HA 0.864 5.184 4.320 -0.000 0.000 0.316 23 A C -0.008 177.465 177.584 -0.185 0.000 1.229 23 A CA 0.114 52.047 52.037 -0.174 0.000 0.851 23 A CB 0.805 19.732 19.000 -0.121 0.000 1.165 23 A HN 1.918 nan 8.150 nan 0.000 0.513 24 A N 2.253 124.910 122.820 -0.272 0.000 2.337 24 A HA 0.891 5.210 4.320 -0.000 0.000 0.329 24 A C 0.142 177.630 177.584 -0.160 0.000 1.146 24 A CA 0.059 51.981 52.037 -0.192 0.000 0.800 24 A CB 0.918 19.826 19.000 -0.153 0.000 1.220 24 A HN 1.848 nan 8.150 nan 0.000 0.472 25 S N -0.402 115.207 115.700 -0.151 0.000 2.643 25 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 25 S C 0.449 174.904 174.600 -0.241 0.000 1.166 25 S CA -0.059 58.070 58.200 -0.118 0.000 0.815 25 S CB 1.028 64.166 63.200 -0.103 0.000 1.139 25 S HN 2.558 nan 8.310 nan 0.000 0.472 26 G N -0.542 108.162 108.800 -0.160 0.000 2.176 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 26 G C -0.238 174.518 174.900 -0.240 0.000 0.979 26 G CA -0.051 44.923 45.100 -0.211 0.000 0.641 26 G HN 0.621 nan 8.290 nan 0.000 0.530 27 F N 0.179 120.066 119.950 -0.105 0.000 2.410 27 F HA 0.535 5.062 4.527 -0.000 0.000 0.334 27 F C 1.780 177.549 175.800 -0.051 0.000 1.134 27 F CA -0.033 57.883 58.000 -0.140 0.000 1.227 27 F CB 0.860 39.758 39.000 -0.171 0.000 1.194 27 F HN 0.022 nan 8.300 nan 0.000 0.571 28 R N 1.134 121.732 120.500 0.164 0.000 2.127 28 R HA 0.088 4.428 4.340 -0.000 0.000 0.217 28 R C -0.180 175.960 176.300 -0.268 0.000 1.074 28 R CA 0.884 56.917 56.100 -0.112 0.000 0.991 28 R CB 0.145 30.283 30.300 -0.271 0.000 0.895 28 R HN 0.472 nan 8.270 nan 0.000 0.450 29 F N -0.745 119.409 119.950 0.340 0.000 2.780 29 F HA 0.357 4.884 4.527 -0.000 0.000 0.394 29 F C 0.535 176.527 175.800 0.319 0.000 1.244 29 F CA -0.878 57.270 58.000 0.247 0.000 1.133 29 F CB 0.315 39.397 39.000 0.138 0.000 1.528 29 F HN -0.365 nan 8.300 nan 0.000 0.496 30 T N 0.932 115.750 114.554 0.439 0.000 2.889 30 T HA 0.113 4.463 4.350 -0.000 0.000 0.291 30 T C 0.789 175.669 174.700 0.299 0.000 0.995 30 T CA -0.187 62.093 62.100 0.299 0.000 1.092 30 T CB 0.168 69.148 68.868 0.186 0.000 0.954 30 T HN 0.431 nan 8.240 nan 0.000 0.506 31 F N 4.211 124.210 119.950 0.083 0.000 2.257 31 F HA -0.210 4.317 4.527 -0.000 0.000 0.302 31 F C 2.007 177.796 175.800 -0.019 0.000 1.056 31 F CA 1.593 59.561 58.000 -0.054 0.000 1.353 31 F CB -0.469 38.516 39.000 -0.025 0.000 1.064 31 F HN 0.669 nan 8.300 nan 0.000 0.520 32 N N 0.083 118.784 118.700 0.003 0.000 2.364 32 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 32 N C 0.569 175.952 175.510 -0.212 0.000 1.022 32 N CA 1.247 54.228 53.050 -0.116 0.000 0.883 32 N CB -0.343 38.121 38.487 -0.039 0.000 0.965 32 N HN 0.431 nan 8.380 nan 0.000 0.438 33 N N -0.918 117.611 118.700 -0.285 0.000 2.214 33 N HA 0.109 4.849 4.740 -0.000 0.000 0.214 33 N C -1.175 173.962 175.510 -0.623 0.000 1.132 33 N CA -0.018 52.756 53.050 -0.460 0.000 0.856 33 N CB 0.484 38.613 38.487 -0.596 0.000 1.020 33 N HN 0.141 nan 8.380 nan 0.000 0.509 34 Y N -0.560 119.601 120.300 -0.232 0.000 2.442 34 Y HA 0.355 4.905 4.550 -0.000 0.000 0.344 34 Y C -0.542 175.302 175.900 -0.093 0.000 0.976 34 Y CA -1.163 56.839 58.100 -0.163 0.000 1.040 34 Y CB 0.897 39.113 38.460 -0.407 0.000 1.228 34 Y HN -0.042 nan 8.280 nan 0.000 0.451 35 Y N 3.408 123.688 120.300 -0.032 0.000 2.304 35 Y HA 0.373 4.923 4.550 -0.000 0.000 0.327 35 Y C 0.195 176.074 175.900 -0.036 0.000 1.209 35 Y CA -0.507 57.568 58.100 -0.041 0.000 1.299 35 Y CB 0.781 39.221 38.460 -0.034 0.000 1.249 35 Y HN 0.340 nan 8.280 nan 0.000 0.519 36 M N 2.187 121.826 119.600 0.065 0.000 2.644 36 M HA 0.369 4.848 4.480 -0.000 0.000 0.304 36 M C -1.466 174.833 176.300 -0.002 0.000 1.215 36 M CA -0.937 54.362 55.300 -0.001 0.000 0.871 36 M CB 2.055 34.631 32.600 -0.040 0.000 1.740 36 M HN 0.620 nan 8.290 nan 0.000 0.464 37 D N -0.424 119.912 120.400 -0.107 0.000 2.523 37 D HA 0.671 5.311 4.640 -0.000 0.000 0.236 37 D C -1.608 174.553 176.300 -0.230 0.000 1.094 37 D CA -0.028 53.948 54.000 -0.039 0.000 0.942 37 D CB 1.738 42.576 40.800 0.063 0.000 1.447 37 D HN 0.382 nan 8.370 nan 0.000 0.479 38 W N 0.267 121.538 121.300 -0.049 0.000 2.761 38 W HA 0.712 5.372 4.660 -0.000 0.000 0.340 38 W C -1.057 175.420 176.519 -0.068 0.000 1.072 38 W CA -0.594 56.737 57.345 -0.022 0.000 1.215 38 W CB 1.595 31.075 29.460 0.034 0.000 1.420 38 W HN 0.031 nan 8.180 nan 0.000 0.519 39 V N 2.906 123.010 119.914 0.318 0.000 3.007 39 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 39 V C -0.315 175.980 176.094 0.336 0.000 1.120 39 V CA -1.233 61.246 62.300 0.298 0.000 0.980 39 V CB 1.923 33.942 31.823 0.327 0.000 1.033 39 V HN 0.569 nan 8.190 nan 0.000 0.429 40 R N 2.816 123.424 120.500 0.179 0.000 2.888 40 R HA 0.694 5.034 4.340 -0.000 0.000 0.264 40 R C -1.713 174.613 176.300 0.043 0.000 1.045 40 R CA -0.767 55.280 56.100 -0.087 0.000 0.962 40 R CB 2.475 32.397 30.300 -0.629 0.000 1.210 40 R HN 0.778 nan 8.270 nan 0.000 0.479 41 Q N 1.263 121.025 119.800 -0.063 0.000 2.374 41 Q HA 0.451 4.791 4.340 -0.000 0.000 0.250 41 Q C -1.344 174.655 176.000 -0.001 0.000 0.918 41 Q CA -0.440 55.392 55.803 0.049 0.000 0.778 41 Q CB 2.037 30.890 28.738 0.191 0.000 1.328 41 Q HN 0.824 nan 8.270 nan 0.000 0.445 42 A N 4.347 127.176 122.820 0.015 0.000 2.406 42 A HA 0.510 4.829 4.320 -0.000 0.000 0.243 42 A C -2.330 175.285 177.584 0.052 0.000 1.082 42 A CA -0.915 51.141 52.037 0.033 0.000 0.786 42 A CB -0.126 18.900 19.000 0.044 0.000 1.029 42 A HN 0.507 nan 8.150 nan 0.000 0.495 43 P HA 0.294 nan 4.420 nan 0.000 0.267 43 P C 0.912 178.253 177.300 0.068 0.000 1.205 43 P CA 1.754 64.896 63.100 0.070 0.000 0.765 43 P CB 0.739 32.490 31.700 0.085 0.000 0.828 44 G N 1.700 110.540 108.800 0.066 0.000 2.184 44 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 44 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 44 G C 0.189 175.122 174.900 0.054 0.000 0.975 44 G CA 0.010 45.145 45.100 0.059 0.000 0.642 44 G HN 0.569 nan 8.290 nan 0.000 0.536 45 Q N -0.888 118.947 119.800 0.057 0.000 2.852 45 Q HA 0.653 4.993 4.340 -0.000 0.000 0.262 45 Q C 0.694 176.731 176.000 0.062 0.000 1.051 45 Q CA -0.557 55.279 55.803 0.056 0.000 0.894 45 Q CB 1.392 30.164 28.738 0.056 0.000 1.381 45 Q HN 0.379 nan 8.270 nan 0.000 0.501 46 G N -0.227 108.611 108.800 0.065 0.000 2.705 46 G HA2 0.574 4.534 3.960 -0.000 0.000 0.299 46 G HA3 0.574 4.534 3.960 -0.000 0.000 0.299 46 G C -0.666 174.295 174.900 0.103 0.000 1.315 46 G CA -0.874 44.270 45.100 0.073 0.000 1.045 46 G HN 0.355 nan 8.290 nan 0.000 0.517 47 L N -0.049 121.246 121.223 0.119 0.000 2.461 47 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 47 L C 0.377 177.359 176.870 0.187 0.000 1.197 47 L CA 0.174 55.125 54.840 0.184 0.000 0.836 47 L CB 0.723 42.903 42.059 0.202 0.000 1.105 47 L HN 0.522 nan 8.230 nan 0.000 0.477 48 E N 2.140 122.473 120.200 0.221 0.000 2.317 48 E HA 0.102 4.452 4.350 -0.000 0.000 0.270 48 E C -1.527 175.241 176.600 0.280 0.000 0.899 48 E CA -0.702 55.829 56.400 0.217 0.000 0.814 48 E CB 1.151 30.934 29.700 0.139 0.000 1.296 48 E HN 0.504 nan 8.360 nan 0.000 0.404 49 W N 5.417 126.791 121.300 0.124 0.000 2.158 49 W HA 0.184 4.844 4.660 -0.000 0.000 0.339 49 W C -0.310 176.298 176.519 0.149 0.000 1.294 49 W CA 0.206 57.628 57.345 0.129 0.000 1.231 49 W CB 1.008 30.519 29.460 0.085 0.000 1.143 49 W HN 0.360 nan 8.180 nan 0.000 0.571 50 V N 2.886 122.406 119.914 -0.657 0.000 2.948 50 V HA 0.190 4.310 4.120 -0.000 0.000 0.234 50 V C 0.147 175.642 176.094 -0.998 0.000 1.205 50 V CA 0.922 62.908 62.300 -0.523 0.000 1.234 50 V CB 0.406 32.209 31.823 -0.033 0.000 1.020 50 V HN 0.575 nan 8.190 nan 0.000 0.491 51 S N -0.677 114.379 115.700 -1.072 0.000 2.547 51 S HA 0.688 5.158 4.470 -0.000 0.000 0.270 51 S C -1.307 173.195 174.600 -0.164 0.000 1.150 51 S CA -0.680 57.130 58.200 -0.649 0.000 0.850 51 S CB 1.995 65.086 63.200 -0.182 0.000 1.118 51 S HN 0.418 nan 8.310 nan 0.000 0.461 52 R N 2.561 123.176 120.500 0.192 0.000 2.673 52 R HA 0.787 5.127 4.340 -0.000 0.000 0.281 52 R C -1.763 174.751 176.300 0.357 0.000 0.991 52 R CA -0.681 55.629 56.100 0.350 0.000 0.896 52 R CB 1.460 31.998 30.300 0.398 0.000 1.201 52 R HN 0.710 nan 8.270 nan 0.000 0.457 53 I N 3.148 123.861 120.570 0.238 0.000 2.545 53 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 53 I C -0.366 175.742 176.117 -0.015 0.000 1.040 53 I CA -0.487 60.911 61.300 0.163 0.000 1.068 53 I CB 2.224 40.278 38.000 0.090 0.000 1.251 53 I HN 0.973 nan 8.210 nan 0.000 0.424 54 S N 3.842 119.442 115.700 -0.166 0.000 2.661 54 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 54 S C 1.111 175.322 174.600 -0.649 0.000 1.225 54 S CA -0.109 57.544 58.200 -0.912 0.000 0.986 54 S CB 1.391 64.064 63.200 -0.880 0.000 1.008 54 S HN 0.713 nan 8.310 nan 0.000 0.565 55 S N 1.393 116.639 115.700 -0.757 0.000 2.372 55 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 55 S C 2.098 176.536 174.600 -0.268 0.000 1.044 55 S CA 1.986 59.961 58.200 -0.374 0.000 1.050 55 S CB -0.880 62.193 63.200 -0.213 0.000 0.901 55 S HN 0.844 nan 8.310 nan 0.000 0.447 56 S N -0.414 115.159 115.700 -0.211 0.000 2.439 56 S HA 0.437 4.907 4.470 -0.000 0.000 0.224 56 S C 1.649 176.193 174.600 -0.094 0.000 1.029 56 S CA 0.576 58.701 58.200 -0.124 0.000 0.946 56 S CB 0.262 63.406 63.200 -0.092 0.000 0.797 56 S HN 0.773 nan 8.310 nan 0.000 0.504 57 G N 0.443 109.177 108.800 -0.110 0.000 2.318 57 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.172 57 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.172 57 G C -0.701 174.164 174.900 -0.058 0.000 1.002 57 G CA -0.034 45.033 45.100 -0.055 0.000 0.697 57 G HN 0.411 nan 8.290 nan 0.000 0.483 58 D N 1.093 121.438 120.400 -0.092 0.000 2.616 58 D HA 0.533 5.173 4.640 -0.000 0.000 0.238 58 D C -2.309 173.913 176.300 -0.129 0.000 1.354 58 D CA -0.799 53.139 54.000 -0.103 0.000 0.970 58 D CB 2.835 43.592 40.800 -0.072 0.000 1.369 58 D HN 0.123 nan 8.370 nan 0.000 0.585 59 P HA 0.469 nan 4.420 nan 0.000 0.301 59 P C -0.551 176.552 177.300 -0.328 0.000 1.309 59 P CA -0.425 62.460 63.100 -0.359 0.000 0.782 59 P CB 0.985 32.273 31.700 -0.686 0.000 1.282 60 T N -4.326 110.029 114.554 -0.330 0.000 2.916 60 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 60 T C -1.067 173.537 174.700 -0.160 0.000 1.064 60 T CA -0.726 61.309 62.100 -0.109 0.000 1.011 60 T CB 1.338 70.201 68.868 -0.008 0.000 1.152 60 T HN 0.439 nan 8.240 nan 0.000 0.510 61 W N 0.097 121.315 121.300 -0.136 0.000 3.031 61 W HA 0.601 5.261 4.660 -0.000 0.000 0.337 61 W C -1.743 174.637 176.519 -0.233 0.000 1.187 61 W CA -1.047 56.326 57.345 0.048 0.000 1.166 61 W CB 2.271 31.925 29.460 0.324 0.000 1.437 61 W HN 0.691 nan 8.180 nan 0.000 0.551 62 Y N -0.045 120.536 120.300 0.467 0.000 2.571 62 Y HA 0.543 5.093 4.550 -0.000 0.000 0.341 62 Y C 0.223 176.255 175.900 0.220 0.000 1.076 62 Y CA -1.178 57.016 58.100 0.158 0.000 1.029 62 Y CB 1.442 39.959 38.460 0.094 0.000 1.308 62 Y HN 0.387 nan 8.280 nan 0.000 0.461 63 A N 0.748 123.677 122.820 0.182 0.000 2.316 63 A HA 0.297 4.617 4.320 -0.000 0.000 0.284 63 A C 0.502 178.182 177.584 0.160 0.000 1.115 63 A CA -0.386 51.802 52.037 0.253 0.000 0.812 63 A CB 0.239 19.323 19.000 0.139 0.000 1.064 63 A HN 0.884 nan 8.150 nan 0.000 0.489 64 D N 1.093 121.589 120.400 0.161 0.000 2.228 64 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 64 D C 2.105 178.418 176.300 0.022 0.000 0.988 64 D CA 2.142 56.197 54.000 0.092 0.000 0.864 64 D CB -0.016 40.837 40.800 0.087 0.000 0.928 64 D HN 0.629 nan 8.370 nan 0.000 0.469 65 S N -0.700 115.000 115.700 0.001 0.000 2.562 65 S HA -0.021 4.449 4.470 -0.000 0.000 0.221 65 S C 1.648 176.140 174.600 -0.179 0.000 0.975 65 S CA 0.638 58.802 58.200 -0.059 0.000 0.918 65 S CB 0.157 63.337 63.200 -0.034 0.000 0.772 65 S HN 0.219 nan 8.310 nan 0.000 0.531 66 V N -3.428 116.341 119.914 -0.242 0.000 3.382 66 V HA 0.467 4.586 4.120 -0.000 0.000 0.296 66 V C 0.115 176.007 176.094 -0.337 0.000 1.529 66 V CA -0.720 61.265 62.300 -0.526 0.000 1.048 66 V CB -0.606 30.608 31.823 -1.014 0.000 0.878 66 V HN 0.155 nan 8.190 nan 0.000 0.442 67 K N 1.363 121.664 120.400 -0.166 0.000 2.451 67 K HA 0.459 4.779 4.320 -0.000 0.000 0.280 67 K C 1.348 177.845 176.600 -0.172 0.000 1.020 67 K CA 1.500 57.688 56.287 -0.164 0.000 1.008 67 K CB 0.499 32.972 32.500 -0.046 0.000 0.917 67 K HN 0.691 nan 8.250 nan 0.000 0.478 68 G N 3.573 112.243 108.800 -0.216 0.000 2.397 68 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.211 68 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.211 68 G C 0.869 175.706 174.900 -0.104 0.000 1.077 68 G CA 0.187 45.204 45.100 -0.138 0.000 0.649 68 G HN 0.650 nan 8.290 nan 0.000 0.511 69 R N -0.292 120.161 120.500 -0.078 0.000 2.225 69 R HA 0.445 4.785 4.340 -0.000 0.000 0.194 69 R C 0.606 177.087 176.300 0.301 0.000 0.957 69 R CA 0.085 56.227 56.100 0.070 0.000 1.042 69 R CB 0.353 30.695 30.300 0.070 0.000 1.004 69 R HN 0.366 nan 8.270 nan 0.000 0.509 70 F N 1.275 121.145 119.950 -0.135 0.000 2.450 70 F HA 0.362 4.889 4.527 -0.000 0.000 0.332 70 F C 0.049 175.813 175.800 -0.060 0.000 1.093 70 F CA -1.023 56.934 58.000 -0.071 0.000 1.003 70 F CB 2.308 41.320 39.000 0.020 0.000 1.151 70 F HN -0.215 nan 8.300 nan 0.000 0.474 71 T N 4.135 118.797 114.554 0.180 0.000 2.841 71 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 71 T C -0.651 174.200 174.700 0.252 0.000 0.991 71 T CA -0.474 61.763 62.100 0.228 0.000 0.966 71 T CB 1.878 70.798 68.868 0.086 0.000 0.962 71 T HN 0.419 nan 8.240 nan 0.000 0.438 72 I N 3.561 124.349 120.570 0.364 0.000 2.392 72 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 72 I C -0.092 176.173 176.117 0.248 0.000 0.985 72 I CA -0.009 61.455 61.300 0.272 0.000 1.221 72 I CB 0.815 38.949 38.000 0.224 0.000 1.366 72 I HN 0.879 nan 8.210 nan 0.000 0.467 73 S N 7.171 123.050 115.700 0.298 0.000 2.638 73 S HA 0.773 5.243 4.470 -0.000 0.000 0.274 73 S C -0.966 173.868 174.600 0.390 0.000 1.157 73 S CA -1.017 57.349 58.200 0.278 0.000 0.826 73 S CB 2.285 65.612 63.200 0.212 0.000 1.139 73 S HN 0.869 nan 8.310 nan 0.000 0.474 74 R N -0.069 120.632 120.500 0.335 0.000 2.663 74 R HA 0.630 4.970 4.340 -0.000 0.000 0.267 74 R C -1.911 174.576 176.300 0.312 0.000 1.038 74 R CA -0.693 55.605 56.100 0.331 0.000 0.886 74 R CB 1.635 32.052 30.300 0.195 0.000 1.249 74 R HN 0.787 nan 8.270 nan 0.000 0.463 75 E N 1.830 122.230 120.200 0.333 0.000 2.186 75 E HA 0.235 4.585 4.350 -0.000 0.000 0.255 75 E C -0.551 176.199 176.600 0.251 0.000 0.881 75 E CA -0.651 55.908 56.400 0.265 0.000 0.752 75 E CB 1.196 31.073 29.700 0.295 0.000 1.176 75 E HN 0.676 nan 8.360 nan 0.000 0.421 76 N N 3.077 121.909 118.700 0.221 0.000 2.216 76 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 76 N C 1.558 177.192 175.510 0.205 0.000 1.017 76 N CA 1.266 54.487 53.050 0.284 0.000 0.861 76 N CB -0.138 38.446 38.487 0.162 0.000 0.986 76 N HN 0.563 nan 8.380 nan 0.000 0.428 77 A N 0.459 123.359 122.820 0.135 0.000 2.042 77 A HA -0.144 4.176 4.320 -0.000 0.000 0.222 77 A C 1.474 179.106 177.584 0.079 0.000 1.167 77 A CA 1.614 53.708 52.037 0.095 0.000 0.649 77 A CB -0.182 18.865 19.000 0.078 0.000 0.809 77 A HN 0.271 nan 8.150 nan 0.000 0.457 78 K N -0.858 119.591 120.400 0.082 0.000 2.676 78 K HA 0.182 4.502 4.320 -0.000 0.000 0.205 78 K C -0.460 176.111 176.600 -0.048 0.000 1.084 78 K CA -0.201 56.105 56.287 0.032 0.000 1.057 78 K CB 0.067 32.600 32.500 0.054 0.000 0.791 78 K HN 0.526 nan 8.250 nan 0.000 0.484 79 N N 1.734 120.375 118.700 -0.099 0.000 2.701 79 N HA -0.179 4.561 4.740 -0.000 0.000 0.257 79 N C -0.850 174.355 175.510 -0.508 0.000 0.969 79 N CA 0.780 53.520 53.050 -0.517 0.000 0.786 79 N CB -0.790 37.375 38.487 -0.536 0.000 0.917 79 N HN 0.185 nan 8.380 nan 0.000 0.541 80 T N 0.749 115.173 114.554 -0.218 0.000 2.908 80 T HA 0.683 5.033 4.350 -0.000 0.000 0.290 80 T C -0.235 174.341 174.700 -0.206 0.000 1.034 80 T CA -0.579 61.342 62.100 -0.298 0.000 1.010 80 T CB 2.631 71.263 68.868 -0.395 0.000 1.068 80 T HN 0.201 nan 8.240 nan 0.000 0.481 81 L N 2.101 123.135 121.223 -0.315 0.000 2.388 81 L HA 0.834 5.174 4.340 -0.000 0.000 0.264 81 L C -1.945 174.796 176.870 -0.215 0.000 0.998 81 L CA -0.564 54.223 54.840 -0.087 0.000 0.817 81 L CB 1.356 43.450 42.059 0.059 0.000 1.338 81 L HN 0.593 nan 8.230 nan 0.000 0.414 82 F N 4.145 124.309 119.950 0.358 0.000 2.588 82 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 82 F C -0.928 174.993 175.800 0.201 0.000 1.069 82 F CA -0.707 57.452 58.000 0.265 0.000 0.931 82 F CB 2.031 41.100 39.000 0.116 0.000 1.260 82 F HN 0.263 nan 8.300 nan 0.000 0.465 83 L N 2.496 123.753 121.223 0.056 0.000 2.406 83 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 83 L C -1.027 175.640 176.870 -0.339 0.000 0.982 83 L CA -0.489 54.135 54.840 -0.361 0.000 0.843 83 L CB 1.400 42.747 42.059 -1.186 0.000 1.225 83 L HN 0.596 nan 8.230 nan 0.000 0.412 84 Q N 5.007 124.670 119.800 -0.229 0.000 2.296 84 Q HA 0.598 4.938 4.340 -0.000 0.000 0.257 84 Q C -1.364 174.397 176.000 -0.399 0.000 0.942 84 Q CA 0.206 55.865 55.803 -0.239 0.000 0.939 84 Q CB 1.123 29.787 28.738 -0.125 0.000 1.198 84 Q HN 0.637 nan 8.270 nan 0.000 0.429 85 M N 4.091 123.395 119.600 -0.493 0.000 2.043 85 M HA 0.475 4.955 4.480 -0.000 0.000 0.322 85 M C -0.859 175.306 176.300 -0.225 0.000 0.962 85 M CA -0.752 54.157 55.300 -0.651 0.000 0.927 85 M CB 1.087 33.087 32.600 -1.000 0.000 1.466 85 M HN 0.405 nan 8.290 nan 0.000 0.412 86 N N 0.660 119.341 118.700 -0.031 0.000 2.443 86 N HA 0.416 5.156 4.740 -0.000 0.000 0.293 86 N C -0.054 175.510 175.510 0.089 0.000 1.159 86 N CA -0.411 52.648 53.050 0.016 0.000 0.904 86 N CB 1.762 40.251 38.487 0.004 0.000 1.214 86 N HN 0.653 nan 8.380 nan 0.000 0.513 87 S N -0.403 115.325 115.700 0.048 0.000 3.631 87 S HA -0.155 4.315 4.470 -0.000 0.000 0.366 87 S C 0.474 175.121 174.600 0.079 0.000 0.993 87 S CA 0.124 58.355 58.200 0.051 0.000 1.167 87 S CB -1.615 61.610 63.200 0.041 0.000 0.909 87 S HN 0.395 nan 8.310 nan 0.000 0.478 88 L N 0.108 121.379 121.223 0.079 0.000 2.477 88 L HA 0.145 4.485 4.340 -0.000 0.000 0.289 88 L C 1.247 178.166 176.870 0.083 0.000 1.279 88 L CA 0.713 55.615 54.840 0.104 0.000 0.825 88 L CB 0.172 42.267 42.059 0.059 0.000 1.085 88 L HN 0.401 nan 8.230 nan 0.000 0.548 89 R N -0.801 119.754 120.500 0.092 0.000 2.846 89 R HA 0.463 4.803 4.340 -0.000 0.000 0.263 89 R C 0.434 176.781 176.300 0.079 0.000 1.080 89 R CA -0.235 55.906 56.100 0.069 0.000 0.961 89 R CB 1.387 31.720 30.300 0.054 0.000 1.231 89 R HN 0.637 nan 8.270 nan 0.000 0.465 90 A N 0.527 123.388 122.820 0.069 0.000 1.929 90 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 90 A C 1.318 178.953 177.584 0.085 0.000 1.176 90 A CA 1.356 53.440 52.037 0.078 0.000 0.628 90 A CB -0.262 18.778 19.000 0.067 0.000 0.816 90 A HN 0.669 nan 8.150 nan 0.000 0.444 91 E N 0.763 121.006 120.200 0.073 0.000 2.401 91 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 91 E C 0.813 177.470 176.600 0.094 0.000 1.023 91 E CA 0.861 57.304 56.400 0.071 0.000 0.859 91 E CB -0.165 29.565 29.700 0.049 0.000 0.780 91 E HN 0.510 nan 8.360 nan 0.000 0.523 92 D N -0.232 120.245 120.400 0.129 0.000 2.347 92 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 92 D C -0.087 176.364 176.300 0.252 0.000 0.985 92 D CA 0.393 54.521 54.000 0.213 0.000 0.879 92 D CB -0.056 40.898 40.800 0.258 0.000 0.919 92 D HN 0.048 nan 8.370 nan 0.000 0.526 93 T N 1.500 116.158 114.554 0.173 0.000 2.822 93 T HA 0.372 4.722 4.350 -0.000 0.000 0.288 93 T C 0.305 175.093 174.700 0.146 0.000 0.991 93 T CA 0.210 62.407 62.100 0.162 0.000 1.176 93 T CB 0.703 69.645 68.868 0.123 0.000 0.951 93 T HN 0.175 nan 8.240 nan 0.000 0.526 94 A N 3.088 126.016 122.820 0.180 0.000 2.456 94 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 94 A C -1.169 176.461 177.584 0.077 0.000 1.057 94 A CA -0.807 51.261 52.037 0.053 0.000 0.623 94 A CB 0.697 19.612 19.000 -0.143 0.000 1.338 94 A HN 0.569 nan 8.150 nan 0.000 0.464 95 V N 0.890 120.757 119.914 -0.078 0.000 2.439 95 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 95 V C -1.248 174.656 176.094 -0.317 0.000 1.039 95 V CA -0.014 62.199 62.300 -0.145 0.000 0.913 95 V CB 0.867 32.539 31.823 -0.252 0.000 0.983 95 V HN 0.638 nan 8.190 nan 0.000 0.460 96 Y N 4.446 124.594 120.300 -0.253 0.000 2.335 96 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 96 Y C -0.368 175.516 175.900 -0.028 0.000 0.977 96 Y CA -0.829 57.217 58.100 -0.091 0.000 1.114 96 Y CB 1.319 39.774 38.460 -0.009 0.000 1.182 96 Y HN 0.531 nan 8.280 nan 0.000 0.463 97 Y N 1.468 122.052 120.300 0.472 0.000 2.377 97 Y HA 0.437 4.987 4.550 -0.000 0.000 0.339 97 Y C 0.053 176.086 175.900 0.222 0.000 1.011 97 Y CA -1.071 57.251 58.100 0.371 0.000 1.093 97 Y CB 1.355 40.058 38.460 0.404 0.000 1.201 97 Y HN 0.617 nan 8.280 nan 0.000 0.455 98 c N 3.613 122.246 118.600 0.055 0.000 2.435 98 c HA 0.886 5.456 4.570 -0.000 0.000 0.375 98 c C 0.074 173.932 174.090 -0.385 0.000 1.281 98 c CA -0.171 55.785 56.329 -0.622 0.000 1.963 98 c CB -1.632 40.473 42.510 -0.675 0.000 2.490 98 c HN 0.869 nan 8.230 nan 0.000 0.557 99 A N 4.308 126.819 122.820 -0.514 0.000 2.515 99 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 99 A C -0.632 176.719 177.584 -0.388 0.000 1.059 99 A CA -0.269 51.404 52.037 -0.607 0.000 0.698 99 A CB 1.570 19.862 19.000 -1.180 0.000 1.289 99 A HN 1.173 nan 8.150 nan 0.000 0.404 100 S N 1.739 117.261 115.700 -0.296 0.000 2.520 100 S HA 0.503 4.973 4.470 -0.000 0.000 0.324 100 S C 0.011 174.542 174.600 -0.114 0.000 1.069 100 S CA -0.578 57.569 58.200 -0.088 0.000 1.121 100 S CB -0.387 62.823 63.200 0.017 0.000 0.971 100 S HN 0.582 nan 8.310 nan 0.000 0.463 101 L N 3.719 124.890 121.223 -0.088 0.000 2.667 101 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 101 L C 0.742 177.612 176.870 -0.000 0.000 1.138 101 L CA -0.230 54.578 54.840 -0.053 0.000 0.921 101 L CB -0.214 41.796 42.059 -0.081 0.000 1.180 101 L HN 0.502 nan 8.230 nan 0.000 0.487 102 T N 1.363 115.947 114.554 0.050 0.000 2.908 102 T HA 0.045 4.395 4.350 -0.000 0.000 0.301 102 T C 0.894 175.638 174.700 0.074 0.000 1.019 102 T CA 0.081 62.227 62.100 0.077 0.000 1.152 102 T CB 0.376 69.375 68.868 0.218 0.000 0.966 102 T HN 0.341 nan 8.240 nan 0.000 0.540 103 T N 0.875 115.453 114.554 0.041 0.000 2.870 103 T HA 0.466 4.816 4.350 -0.000 0.000 0.300 103 T C 1.455 176.199 174.700 0.072 0.000 0.989 103 T CA -0.049 62.077 62.100 0.042 0.000 1.139 103 T CB 0.768 69.645 68.868 0.015 0.000 0.920 103 T HN 1.050 nan 8.240 nan 0.000 0.537 104 G N 2.267 111.106 108.800 0.065 0.000 2.238 104 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 104 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 104 G C 0.446 175.388 174.900 0.070 0.000 0.996 104 G CA 0.015 45.158 45.100 0.072 0.000 0.632 104 G HN 1.208 nan 8.290 nan 0.000 0.503 105 S N 1.037 116.783 115.700 0.077 0.000 2.665 105 S HA 0.312 4.782 4.470 -0.000 0.000 0.235 105 S C -0.738 173.863 174.600 0.001 0.000 1.084 105 S CA -0.428 57.792 58.200 0.033 0.000 1.151 105 S CB 0.844 64.104 63.200 0.100 0.000 1.151 105 S HN 0.496 nan 8.310 nan 0.000 0.461 106 D N 2.372 122.782 120.400 0.018 0.000 2.312 106 D HA 0.415 5.055 4.640 -0.000 0.000 0.252 106 D C -0.558 175.771 176.300 0.049 0.000 1.150 106 D CA 0.693 54.721 54.000 0.047 0.000 0.870 106 D CB 1.189 42.049 40.800 0.099 0.000 1.153 106 D HN 0.311 nan 8.370 nan 0.000 0.457 107 S N 3.032 118.755 115.700 0.038 0.000 2.543 107 S HA 0.532 5.002 4.470 -0.000 0.000 0.274 107 S C -2.092 172.551 174.600 0.071 0.000 1.149 107 S CA -0.762 57.490 58.200 0.086 0.000 0.866 107 S CB 0.572 63.730 63.200 -0.069 0.000 1.111 107 S HN 0.430 nan 8.310 nan 0.000 0.457 108 W N 1.655 122.901 121.300 -0.090 0.000 2.819 108 W HA 0.676 5.336 4.660 -0.000 0.000 0.337 108 W C 0.660 177.157 176.519 -0.037 0.000 1.077 108 W CA -0.353 56.946 57.345 -0.078 0.000 1.226 108 W CB 1.476 30.847 29.460 -0.149 0.000 1.419 108 W HN 0.919 nan 8.180 nan 0.000 0.502 109 G N 0.699 109.631 108.800 0.220 0.000 2.616 109 G HA2 0.118 4.078 3.960 -0.000 0.000 0.268 109 G HA3 0.118 4.078 3.960 -0.000 0.000 0.268 109 G C 0.431 175.517 174.900 0.309 0.000 1.213 109 G CA -0.378 44.837 45.100 0.191 0.000 0.926 109 G HN 0.630 nan 8.290 nan 0.000 0.523 110 Q N -0.285 119.649 119.800 0.223 0.000 2.135 110 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 110 Q C 1.310 177.510 176.000 0.334 0.000 0.981 110 Q CA 1.119 57.061 55.803 0.231 0.000 0.856 110 Q CB -0.197 28.618 28.738 0.128 0.000 0.902 110 Q HN 1.081 nan 8.270 nan 0.000 0.425 111 G N -0.195 108.784 108.800 0.297 0.000 2.907 111 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 111 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 111 G C -1.212 173.717 174.900 0.049 0.000 1.115 111 G CA -0.662 44.501 45.100 0.104 0.000 0.760 111 G HN 0.103 nan 8.290 nan 0.000 0.620 112 V N 3.881 123.819 119.914 0.040 0.000 2.555 112 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 112 V C 0.783 176.890 176.094 0.022 0.000 1.038 112 V CA -1.012 61.307 62.300 0.032 0.000 0.887 112 V CB 1.718 33.574 31.823 0.055 0.000 0.991 112 V HN 0.882 nan 8.190 nan 0.000 0.434 113 L N 6.368 127.590 121.223 -0.002 0.000 2.331 113 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 113 L C -0.897 175.977 176.870 0.007 0.000 1.106 113 L CA -0.054 54.791 54.840 0.008 0.000 0.824 113 L CB 1.525 43.570 42.059 -0.023 0.000 1.142 113 L HN 0.427 nan 8.230 nan 0.000 0.443 114 V N 3.782 123.738 119.914 0.069 0.000 2.487 114 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 114 V C -0.202 175.925 176.094 0.056 0.000 1.028 114 V CA -0.456 61.851 62.300 0.012 0.000 0.860 114 V CB 2.051 33.826 31.823 -0.081 0.000 0.991 114 V HN 0.792 nan 8.190 nan 0.000 0.427 115 T N 4.313 118.872 114.554 0.009 0.000 2.864 115 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 115 T C -0.469 174.259 174.700 0.047 0.000 1.011 115 T CA -0.307 61.811 62.100 0.030 0.000 0.975 115 T CB 1.414 70.256 68.868 -0.043 0.000 0.962 115 T HN 0.301 nan 8.240 nan 0.000 0.448 116 V N 4.207 124.171 119.914 0.083 0.000 2.370 116 V HA 0.807 4.926 4.120 -0.000 0.000 0.279 116 V C 0.120 176.285 176.094 0.117 0.000 1.029 116 V CA -0.132 62.218 62.300 0.083 0.000 0.870 116 V CB 1.086 32.959 31.823 0.083 0.000 0.984 116 V HN 1.032 nan 8.190 nan 0.000 0.451 117 S N 3.178 118.957 115.700 0.131 0.000 2.615 117 S HA 0.325 4.794 4.470 -0.000 0.000 0.268 117 S C 0.408 175.090 174.600 0.136 0.000 1.146 117 S CA 0.060 58.357 58.200 0.162 0.000 0.818 117 S CB 1.681 65.055 63.200 0.291 0.000 1.111 117 S HN 0.409 nan 8.310 nan 0.000 0.465 118 S N 0.992 116.750 115.700 0.097 0.000 2.446 118 S HA 0.372 4.842 4.470 -0.000 0.000 0.225 118 S C 1.210 175.847 174.600 0.062 0.000 1.016 118 S CA 0.404 58.641 58.200 0.063 0.000 0.943 118 S CB -0.650 62.567 63.200 0.028 0.000 0.786 118 S HN 1.288 nan 8.310 nan 0.000 0.508 119 A N 2.929 125.774 122.820 0.043 0.000 2.587 119 A HA 0.347 4.667 4.320 -0.000 0.000 0.235 119 A C 0.862 178.539 177.584 0.156 0.000 1.044 119 A CA -0.078 51.942 52.037 -0.029 0.000 0.754 119 A CB -0.060 18.651 19.000 -0.481 0.000 0.968 119 A HN 0.483 nan 8.150 nan 0.000 0.509 120 S N 2.055 117.818 115.700 0.104 0.000 2.681 120 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 120 S C 0.361 175.113 174.600 0.253 0.000 1.209 120 S CA -0.144 58.147 58.200 0.151 0.000 0.988 120 S CB 0.625 63.877 63.200 0.086 0.000 1.006 120 S HN 0.768 nan 8.310 nan 0.000 0.558 121 T N 1.510 116.200 114.554 0.226 0.000 2.899 121 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 121 T C -0.294 174.558 174.700 0.252 0.000 1.004 121 T CA -0.541 61.727 62.100 0.279 0.000 1.043 121 T CB 0.403 69.379 68.868 0.180 0.000 1.013 121 T HN 0.534 nan 8.240 nan 0.000 0.518 122 K N 0.802 121.391 120.400 0.314 0.000 2.588 122 K HA 0.414 4.734 4.320 -0.000 0.000 0.250 122 K C -0.260 176.467 176.600 0.212 0.000 0.972 122 K CA -0.492 55.931 56.287 0.227 0.000 0.821 122 K CB 1.958 34.572 32.500 0.190 0.000 1.249 122 K HN 0.848 nan 8.250 nan 0.000 0.442 123 G N 3.296 112.184 108.800 0.148 0.000 2.507 123 G HA2 0.434 4.394 3.960 -0.000 0.000 0.271 123 G HA3 0.434 4.394 3.960 -0.000 0.000 0.271 123 G C -2.526 172.368 174.900 -0.011 0.000 1.189 123 G CA -0.849 44.296 45.100 0.074 0.000 0.859 123 G HN 0.256 nan 8.290 nan 0.000 0.542 124 P HA 0.316 nan 4.420 nan 0.000 0.294 124 P C -0.145 177.086 177.300 -0.115 0.000 1.294 124 P CA -0.535 62.528 63.100 -0.061 0.000 0.827 124 P CB 1.681 33.299 31.700 -0.137 0.000 0.992 125 S N 1.018 116.629 115.700 -0.147 0.000 2.568 125 S HA 0.272 4.742 4.470 -0.000 0.000 0.282 125 S C 0.110 174.380 174.600 -0.551 0.000 1.338 125 S CA -0.161 57.796 58.200 -0.404 0.000 1.045 125 S CB 0.046 62.972 63.200 -0.457 0.000 0.873 125 S HN 0.256 nan 8.310 nan 0.000 0.516 126 V N 3.983 123.466 119.914 -0.718 0.000 2.447 126 V HA 0.469 4.589 4.120 -0.000 0.000 0.292 126 V C -0.935 174.857 176.094 -0.505 0.000 1.021 126 V CA -0.592 61.419 62.300 -0.481 0.000 0.850 126 V CB 0.344 32.021 31.823 -0.244 0.000 1.005 126 V HN 0.750 nan 8.190 nan 0.000 0.426 127 F N 5.381 125.349 119.950 0.031 0.000 2.492 127 F HA 0.665 5.192 4.527 -0.000 0.000 0.327 127 F C -2.047 173.783 175.800 0.049 0.000 1.079 127 F CA -2.705 55.316 58.000 0.035 0.000 0.967 127 F CB 2.435 41.457 39.000 0.037 0.000 1.169 127 F HN 0.271 nan 8.300 nan 0.000 0.472 128 P HA 0.178 nan 4.420 nan 0.000 0.276 128 P C -1.077 176.328 177.300 0.175 0.000 1.230 128 P CA -0.036 63.177 63.100 0.188 0.000 0.776 128 P CB 1.306 33.098 31.700 0.153 0.000 0.888 129 L N 2.745 124.073 121.223 0.174 0.000 2.276 129 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 129 L C 0.473 177.419 176.870 0.126 0.000 1.024 129 L CA -0.572 54.350 54.840 0.137 0.000 0.826 129 L CB 1.317 43.463 42.059 0.146 0.000 1.211 129 L HN 0.411 nan 8.230 nan 0.000 0.422 130 A N 5.279 128.155 122.820 0.094 0.000 2.337 130 A HA 0.917 5.237 4.320 -0.000 0.000 0.331 130 A C -2.455 175.164 177.584 0.057 0.000 1.137 130 A CA -1.568 50.521 52.037 0.086 0.000 0.807 130 A CB 0.883 19.935 19.000 0.087 0.000 1.250 130 A HN 0.416 nan 8.150 nan 0.000 0.468 131 P HA 0.370 nan 4.420 nan 0.000 0.278 131 P C 0.536 177.852 177.300 0.027 0.000 1.270 131 P CA 0.624 63.740 63.100 0.027 0.000 0.800 131 P CB 0.559 32.276 31.700 0.028 0.000 1.142 132 S N -2.338 113.373 115.700 0.018 0.000 3.523 132 S HA 0.272 4.742 4.470 -0.000 0.000 0.289 132 S C -1.512 173.094 174.600 0.011 0.000 1.206 132 S CA 0.191 58.401 58.200 0.017 0.000 1.898 132 S CB -1.312 61.899 63.200 0.019 0.000 1.249 132 S HN 0.861 nan 8.310 nan 0.000 0.267 140 T N 0.946 115.493 114.554 -0.011 0.000 2.841 140 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 140 T C -0.303 174.382 174.700 -0.025 0.000 1.000 140 T CA 0.274 62.361 62.100 -0.022 0.000 0.977 140 T CB 1.834 70.688 68.868 -0.024 0.000 0.979 140 T HN 0.743 nan 8.240 nan 0.000 0.446 141 A N 2.014 124.809 122.820 -0.043 0.000 2.355 141 A HA 0.920 5.240 4.320 -0.000 0.000 0.324 141 A C -0.473 177.061 177.584 -0.083 0.000 1.117 141 A CA -0.810 51.199 52.037 -0.047 0.000 0.785 141 A CB 1.202 20.178 19.000 -0.039 0.000 1.254 141 A HN 0.999 nan 8.150 nan 0.000 0.453 142 A N 1.175 123.957 122.820 -0.064 0.000 2.317 142 A HA 0.758 5.077 4.320 -0.000 0.000 0.327 142 A C -0.664 176.872 177.584 -0.081 0.000 1.178 142 A CA -0.426 51.562 52.037 -0.081 0.000 0.817 142 A CB 0.343 19.326 19.000 -0.027 0.000 1.189 142 A HN 1.795 nan 8.150 nan 0.000 0.489 143 L N -0.050 121.089 121.223 -0.140 0.000 2.393 143 L HA 1.070 5.410 4.340 -0.000 0.000 0.260 143 L C 0.050 176.907 176.870 -0.022 0.000 1.002 143 L CA -0.245 54.555 54.840 -0.067 0.000 0.818 143 L CB 1.535 43.539 42.059 -0.092 0.000 1.369 143 L HN 1.057 nan 8.230 nan 0.000 0.412 144 G N -0.818 108.096 108.800 0.189 0.000 2.619 144 G HA2 0.627 4.587 3.960 -0.000 0.000 0.305 144 G HA3 0.627 4.587 3.960 -0.000 0.000 0.305 144 G C -1.929 173.224 174.900 0.422 0.000 1.330 144 G CA -0.546 44.782 45.100 0.380 0.000 0.789 144 G HN 0.822 nan 8.290 nan 0.000 0.487 145 c N -0.449 118.386 118.600 0.391 0.000 2.547 145 c HA 0.735 5.305 4.570 -0.000 0.000 0.313 145 c C -0.417 173.795 174.090 0.204 0.000 1.191 145 c CA -0.600 55.862 56.329 0.222 0.000 1.474 145 c CB 0.598 43.153 42.510 0.074 0.000 2.081 145 c HN 0.790 nan 8.230 nan 0.000 0.476 146 L N 3.535 124.870 121.223 0.186 0.000 2.309 146 L HA 0.855 5.195 4.340 -0.000 0.000 0.282 146 L C -0.754 176.195 176.870 0.132 0.000 1.036 146 L CA 0.033 54.989 54.840 0.192 0.000 0.806 146 L CB 1.469 43.678 42.059 0.249 0.000 1.220 146 L HN 0.521 nan 8.230 nan 0.000 0.429 147 V N 5.171 125.163 119.914 0.131 0.000 2.398 147 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 147 V C -0.525 175.671 176.094 0.171 0.000 1.014 147 V CA -0.669 61.675 62.300 0.074 0.000 0.838 147 V CB 1.291 33.159 31.823 0.074 0.000 1.018 147 V HN 0.803 nan 8.190 nan 0.000 0.432 148 K N 3.553 124.027 120.400 0.122 0.000 2.345 148 K HA 0.583 4.902 4.320 -0.000 0.000 0.255 148 K C -0.826 175.853 176.600 0.132 0.000 0.934 148 K CA -0.328 56.056 56.287 0.162 0.000 0.801 148 K CB 1.187 33.831 32.500 0.241 0.000 1.137 148 K HN 0.546 nan 8.250 nan 0.000 0.424 149 D N 2.703 123.148 120.400 0.075 0.000 2.897 149 D HA -0.180 4.460 4.640 -0.000 0.000 0.250 149 D C -1.208 175.149 176.300 0.095 0.000 1.086 149 D CA 1.167 55.191 54.000 0.040 0.000 0.799 149 D CB -1.489 39.351 40.800 0.066 0.000 1.043 149 D HN 0.547 nan 8.370 nan 0.000 0.427 150 Y N -1.307 119.039 120.300 0.078 0.000 2.650 150 Y HA 0.849 5.399 4.550 -0.000 0.000 0.331 150 Y C -0.639 175.459 175.900 0.330 0.000 1.082 150 Y CA -1.599 56.520 58.100 0.032 0.000 1.171 150 Y CB 1.489 39.756 38.460 -0.322 0.000 1.326 150 Y HN 0.008 nan 8.280 nan 0.000 0.513 151 F N 1.564 121.722 119.950 0.347 0.000 2.690 151 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 151 F C -3.000 173.050 175.800 0.417 0.000 1.111 151 F CA -1.977 56.257 58.000 0.390 0.000 1.003 151 F CB 2.110 41.243 39.000 0.222 0.000 1.283 151 F HN 0.447 nan 8.300 nan 0.000 0.442 152 P HA 0.152 nan 4.420 nan 0.000 0.277 152 P C -0.867 176.431 177.300 -0.003 0.000 1.271 152 P CA -0.137 62.570 63.100 -0.655 0.000 0.795 152 P CB 0.888 32.202 31.700 -0.643 0.000 1.101 153 E N 0.439 120.494 120.200 -0.242 0.000 2.425 153 E HA 0.116 4.466 4.350 -0.000 0.000 0.258 153 E C -1.765 174.778 176.600 -0.094 0.000 1.151 153 E CA -0.871 55.437 56.400 -0.154 0.000 0.958 153 E CB -0.289 29.182 29.700 -0.382 0.000 0.968 153 E HN 0.433 nan 8.360 nan 0.000 0.451 154 P HA 0.175 nan 4.420 nan 0.000 0.283 154 P C -0.700 176.553 177.300 -0.077 0.000 1.271 154 P CA -0.491 62.565 63.100 -0.072 0.000 0.841 154 P CB 1.216 32.876 31.700 -0.067 0.000 1.122 155 V N -2.033 117.762 119.914 -0.199 0.000 2.769 155 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 155 V C -0.352 175.674 176.094 -0.112 0.000 1.058 155 V CA -0.624 61.551 62.300 -0.207 0.000 0.952 155 V CB 1.296 32.834 31.823 -0.474 0.000 1.019 155 V HN 0.670 nan 8.190 nan 0.000 0.445 156 T N 1.249 115.750 114.554 -0.088 0.000 2.786 156 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 156 T C -0.464 174.195 174.700 -0.067 0.000 0.992 156 T CA -0.606 61.460 62.100 -0.057 0.000 0.954 156 T CB 1.088 69.929 68.868 -0.045 0.000 0.934 156 T HN 0.806 nan 8.240 nan 0.000 0.440 157 V N 2.925 122.813 119.914 -0.044 0.000 2.547 157 V HA 0.836 4.956 4.120 -0.000 0.000 0.299 157 V C 0.422 176.487 176.094 -0.048 0.000 1.040 157 V CA -0.695 61.560 62.300 -0.076 0.000 0.913 157 V CB 1.559 33.359 31.823 -0.037 0.000 0.992 157 V HN 1.179 nan 8.190 nan 0.000 0.449 158 S N 2.668 118.289 115.700 -0.133 0.000 2.704 158 S HA 0.783 5.253 4.470 -0.000 0.000 0.296 158 S C -1.925 172.529 174.600 -0.243 0.000 1.138 158 S CA -0.740 57.434 58.200 -0.044 0.000 0.875 158 S CB 1.847 65.033 63.200 -0.023 0.000 1.151 158 S HN 0.520 nan 8.310 nan 0.000 0.500 159 W N 1.023 122.333 121.300 0.017 0.000 2.656 159 W HA 0.552 5.212 4.660 -0.000 0.000 0.327 159 W C 0.014 176.559 176.519 0.043 0.000 1.041 159 W CA -0.250 57.120 57.345 0.041 0.000 1.229 159 W CB 0.859 30.351 29.460 0.052 0.000 1.397 159 W HN 0.864 nan 8.180 nan 0.000 0.479 160 N N 1.594 120.414 118.700 0.201 0.000 2.725 160 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 160 N C 0.298 175.851 175.510 0.072 0.000 1.103 160 N CA 1.695 54.826 53.050 0.135 0.000 0.707 160 N CB -1.627 36.968 38.487 0.180 0.000 1.043 160 N HN 0.519 nan 8.380 nan 0.000 0.553 161 S N -3.178 112.542 115.700 0.034 0.000 3.521 161 S HA -0.146 4.324 4.470 -0.000 0.000 0.328 161 S C 1.241 175.863 174.600 0.037 0.000 1.165 161 S CA 1.791 60.001 58.200 0.016 0.000 0.941 161 S CB -1.639 61.564 63.200 0.005 0.000 0.951 161 S HN 1.719 nan 8.310 nan 0.000 0.539 162 G N -0.737 108.106 108.800 0.073 0.000 2.159 162 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.227 162 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.227 162 G C 0.785 175.727 174.900 0.069 0.000 0.986 162 G CA 0.855 45.998 45.100 0.072 0.000 0.651 162 G HN 1.595 nan 8.290 nan 0.000 0.523 163 A N -0.906 121.963 122.820 0.082 0.000 1.897 163 A HA 0.526 4.846 4.320 -0.000 0.000 0.215 163 A C 1.229 178.862 177.584 0.083 0.000 1.181 163 A CA 1.721 53.800 52.037 0.069 0.000 0.620 163 A CB 0.034 19.072 19.000 0.063 0.000 0.821 163 A HN 1.250 nan 8.150 nan 0.000 0.443 164 L N 1.093 122.395 121.223 0.132 0.000 2.277 164 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 164 L C 1.020 177.943 176.870 0.088 0.000 1.028 164 L CA 0.750 55.654 54.840 0.107 0.000 0.835 164 L CB 1.180 43.327 42.059 0.146 0.000 1.215 164 L HN 0.356 nan 8.230 nan 0.000 0.425 165 T N -1.136 113.435 114.554 0.029 0.000 3.056 165 T HA 0.165 4.515 4.350 -0.000 0.000 0.243 165 T C 0.848 175.506 174.700 -0.070 0.000 0.995 165 T CA 0.065 62.167 62.100 0.003 0.000 1.091 165 T CB -0.154 68.720 68.868 0.011 0.000 0.990 165 T HN 0.413 nan 8.240 nan 0.000 0.464 166 S N 1.491 117.149 115.700 -0.070 0.000 2.555 166 S HA 0.453 4.923 4.470 -0.000 0.000 0.293 166 S C 1.407 175.908 174.600 -0.165 0.000 1.248 166 S CA 0.606 58.743 58.200 -0.105 0.000 1.096 166 S CB -0.103 63.054 63.200 -0.071 0.000 0.881 166 S HN 1.079 nan 8.310 nan 0.000 0.498 167 G N 2.329 110.989 108.800 -0.233 0.000 2.184 167 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 167 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 167 G C -0.028 174.592 174.900 -0.467 0.000 0.995 167 G CA -0.299 44.618 45.100 -0.306 0.000 0.651 167 G HN 0.687 nan 8.290 nan 0.000 0.511 168 V N 3.391 123.041 119.914 -0.441 0.000 2.461 168 V HA 0.499 4.619 4.120 -0.000 0.000 0.275 168 V C 0.100 175.907 176.094 -0.477 0.000 1.047 168 V CA -0.563 61.487 62.300 -0.417 0.000 0.955 168 V CB 1.130 32.806 31.823 -0.245 0.000 0.988 168 V HN 0.340 nan 8.190 nan 0.000 0.471 169 H N 2.458 121.424 119.070 -0.173 0.000 2.539 169 H HA 0.384 4.940 4.556 0.000 0.000 0.332 169 H C -0.345 174.839 175.328 -0.239 0.000 1.031 169 H CA -0.473 55.407 56.048 -0.280 0.000 1.206 169 H CB 1.865 31.338 29.762 -0.482 0.000 1.446 169 H HN 0.510 nan 8.280 nan 0.000 0.496 170 T N 5.012 119.527 114.554 -0.064 0.000 2.743 170 T HA 0.251 4.601 4.350 -0.000 0.000 0.292 170 T C 0.318 174.985 174.700 -0.055 0.000 0.972 170 T CA -0.495 61.631 62.100 0.043 0.000 0.967 170 T CB -0.062 68.861 68.868 0.092 0.000 0.926 170 T HN 0.194 nan 8.240 nan 0.000 0.459 171 F N 3.668 123.696 119.950 0.129 0.000 2.410 171 F HA 0.359 4.886 4.527 -0.000 0.000 0.334 171 F C -1.581 174.280 175.800 0.101 0.000 1.134 171 F CA -2.298 55.762 58.000 0.101 0.000 1.227 171 F CB -0.074 38.979 39.000 0.087 0.000 1.194 171 F HN 0.347 nan 8.300 nan 0.000 0.571 172 P HA 0.029 nan 4.420 nan 0.000 0.266 172 P C -0.921 176.509 177.300 0.216 0.000 1.186 172 P CA -0.102 63.111 63.100 0.188 0.000 0.767 172 P CB 0.329 32.126 31.700 0.161 0.000 0.820 173 A N 2.854 125.796 122.820 0.203 0.000 2.511 173 A HA 0.366 4.686 4.320 -0.000 0.000 0.242 173 A C 0.283 178.019 177.584 0.254 0.000 1.069 173 A CA -0.199 51.992 52.037 0.256 0.000 0.763 173 A CB -0.358 18.792 19.000 0.250 0.000 1.001 173 A HN 0.467 nan 8.150 nan 0.000 0.498 174 V N 1.575 121.615 119.914 0.210 0.000 2.472 174 V HA 0.605 4.725 4.120 -0.000 0.000 0.290 174 V C -0.066 176.076 176.094 0.080 0.000 1.037 174 V CA -1.127 61.258 62.300 0.141 0.000 0.908 174 V CB 1.238 33.103 31.823 0.070 0.000 0.985 174 V HN 0.739 nan 8.190 nan 0.000 0.454 175 L N 4.592 125.800 121.223 -0.024 0.000 2.485 175 L HA 0.352 4.692 4.340 -0.000 0.000 0.279 175 L C 0.597 177.361 176.870 -0.177 0.000 1.124 175 L CA 0.675 55.351 54.840 -0.274 0.000 0.888 175 L CB 0.002 41.903 42.059 -0.263 0.000 1.217 175 L HN 0.899 nan 8.230 nan 0.000 0.464 176 Q N 1.733 121.417 119.800 -0.193 0.000 2.492 176 Q HA 0.116 4.456 4.340 -0.000 0.000 0.238 176 Q C 1.170 177.092 176.000 -0.130 0.000 1.045 176 Q CA 0.476 56.205 55.803 -0.123 0.000 0.934 176 Q CB 0.564 29.243 28.738 -0.098 0.000 1.276 176 Q HN 0.764 nan 8.270 nan 0.000 0.521 177 S N -0.645 115.001 115.700 -0.090 0.000 2.603 177 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 177 S C 1.451 175.995 174.600 -0.093 0.000 0.972 177 S CA 0.532 58.682 58.200 -0.084 0.000 0.935 177 S CB -0.183 62.983 63.200 -0.058 0.000 0.769 177 S HN 0.642 nan 8.310 nan 0.000 0.536 178 S N 1.080 116.719 115.700 -0.102 0.000 2.481 178 S HA 0.288 4.758 4.470 -0.000 0.000 0.231 178 S C 1.821 176.328 174.600 -0.155 0.000 0.996 178 S CA 0.534 58.671 58.200 -0.105 0.000 0.942 178 S CB -0.791 62.361 63.200 -0.079 0.000 0.768 178 S HN 1.107 nan 8.310 nan 0.000 0.520 179 G N 0.590 109.268 108.800 -0.205 0.000 2.176 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 179 G C -0.072 174.607 174.900 -0.369 0.000 0.979 179 G CA 0.389 45.310 45.100 -0.298 0.000 0.641 179 G HN 0.539 nan 8.290 nan 0.000 0.530 180 L N -0.736 120.324 121.223 -0.272 0.000 2.334 180 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 180 L C 0.324 176.979 176.870 -0.359 0.000 1.018 180 L CA -1.620 53.096 54.840 -0.206 0.000 0.811 180 L CB 0.997 43.000 42.059 -0.093 0.000 1.271 180 L HN 0.036 nan 8.230 nan 0.000 0.443 181 Y N -0.024 120.064 120.300 -0.353 0.000 2.376 181 Y HA 0.440 4.990 4.550 -0.000 0.000 0.325 181 Y C 0.527 176.162 175.900 -0.442 0.000 1.199 181 Y CA -0.109 57.694 58.100 -0.495 0.000 1.206 181 Y CB 1.942 39.812 38.460 -0.983 0.000 1.229 181 Y HN 0.533 nan 8.280 nan 0.000 0.480 182 S N 3.465 119.161 115.700 -0.007 0.000 2.568 182 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 182 S C -1.481 173.239 174.600 0.201 0.000 1.089 182 S CA -0.650 57.612 58.200 0.104 0.000 0.945 182 S CB 1.021 64.273 63.200 0.087 0.000 1.077 182 S HN 0.640 nan 8.310 nan 0.000 0.485 183 L N 0.415 121.793 121.223 0.259 0.000 2.409 183 L HA 0.949 5.289 4.340 -0.000 0.000 0.255 183 L C -0.677 176.329 176.870 0.227 0.000 1.027 183 L CA -0.535 54.454 54.840 0.249 0.000 0.834 183 L CB 1.570 43.799 42.059 0.284 0.000 1.426 183 L HN 0.544 nan 8.230 nan 0.000 0.411 184 S N 0.012 115.870 115.700 0.263 0.000 2.566 184 S HA 0.826 5.296 4.470 -0.000 0.000 0.298 184 S C -0.905 173.949 174.600 0.424 0.000 1.083 184 S CA -0.647 57.722 58.200 0.282 0.000 0.978 184 S CB 1.713 65.023 63.200 0.183 0.000 1.073 184 S HN 0.850 nan 8.310 nan 0.000 0.491 185 S N 1.280 117.214 115.700 0.390 0.000 2.521 185 S HA 0.808 5.278 4.470 -0.000 0.000 0.295 185 S C -0.881 173.999 174.600 0.466 0.000 1.098 185 S CA -0.585 57.871 58.200 0.427 0.000 0.999 185 S CB 0.651 64.104 63.200 0.421 0.000 1.034 185 S HN 0.788 nan 8.310 nan 0.000 0.483 186 V N 1.699 121.796 119.914 0.306 0.000 3.130 186 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 186 V C -0.886 175.065 176.094 -0.238 0.000 1.158 186 V CA -0.784 61.583 62.300 0.112 0.000 1.029 186 V CB 1.494 33.455 31.823 0.230 0.000 1.057 186 V HN 0.836 nan 8.190 nan 0.000 0.436 187 V N 2.006 121.662 119.914 -0.430 0.000 2.697 187 V HA 0.632 4.752 4.120 -0.000 0.000 0.300 187 V C -0.022 175.833 176.094 -0.398 0.000 1.115 187 V CA 0.519 62.493 62.300 -0.543 0.000 0.912 187 V CB 2.254 33.508 31.823 -0.948 0.000 1.024 187 V HN 1.460 nan 8.190 nan 0.000 0.431 188 T N 4.689 119.088 114.554 -0.258 0.000 2.851 188 T HA 0.689 5.039 4.350 -0.000 0.000 0.298 188 T C -0.102 174.458 174.700 -0.233 0.000 0.977 188 T CA 0.014 62.001 62.100 -0.189 0.000 1.126 188 T CB 1.139 69.951 68.868 -0.093 0.000 0.916 188 T HN 1.527 nan 8.240 nan 0.000 0.529 189 V N -0.603 119.175 119.914 -0.226 0.000 3.130 189 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 189 V C -3.102 172.939 176.094 -0.088 0.000 1.158 189 V CA -3.292 58.892 62.300 -0.193 0.000 1.029 189 V CB 1.418 33.011 31.823 -0.384 0.000 1.057 189 V HN 0.616 nan 8.190 nan 0.000 0.436 190 P HA 0.334 nan 4.420 nan 0.000 0.271 190 P C 0.669 177.980 177.300 0.018 0.000 1.218 190 P CA 0.094 63.196 63.100 0.003 0.000 0.780 190 P CB 0.959 32.674 31.700 0.026 0.000 0.901 191 S N 1.006 116.713 115.700 0.012 0.000 2.382 191 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 191 S C 1.571 176.192 174.600 0.037 0.000 1.027 191 S CA 1.731 59.942 58.200 0.019 0.000 0.991 191 S CB -0.730 62.477 63.200 0.012 0.000 0.823 191 S HN 0.651 nan 8.310 nan 0.000 0.469 192 S N 1.448 117.168 115.700 0.034 0.000 2.607 192 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 192 S C 1.478 176.107 174.600 0.049 0.000 0.969 192 S CA 0.527 58.749 58.200 0.035 0.000 0.927 192 S CB -0.259 62.956 63.200 0.025 0.000 0.772 192 S HN 0.551 nan 8.310 nan 0.000 0.533 193 S N 0.591 116.337 115.700 0.077 0.000 2.540 193 S HA 0.304 4.774 4.470 -0.000 0.000 0.218 193 S C 1.416 176.096 174.600 0.133 0.000 0.977 193 S CA -0.369 57.892 58.200 0.101 0.000 0.918 193 S CB -0.573 62.717 63.200 0.150 0.000 0.806 193 S HN 0.420 nan 8.310 nan 0.000 0.496 194 L N 1.316 122.622 121.223 0.137 0.000 2.046 194 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 194 L C 2.802 179.742 176.870 0.116 0.000 1.077 194 L CA 1.633 56.577 54.840 0.174 0.000 0.747 194 L CB -0.756 41.375 42.059 0.120 0.000 0.896 194 L HN 0.565 nan 8.230 nan 0.000 0.432 195 G N -1.416 107.423 108.800 0.065 0.000 2.459 195 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.213 195 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.213 195 G C 1.668 176.575 174.900 0.011 0.000 1.155 195 G CA 0.881 46.005 45.100 0.039 0.000 0.811 195 G HN 0.422 nan 8.290 nan 0.000 0.534 196 T N -1.876 112.681 114.554 0.005 0.000 2.896 196 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 196 T C 1.222 175.888 174.700 -0.057 0.000 1.050 196 T CA 0.969 63.060 62.100 -0.016 0.000 1.140 196 T CB 0.028 68.894 68.868 -0.004 0.000 0.877 196 T HN 0.236 nan 8.240 nan 0.000 0.457 197 Q N 2.130 121.871 119.800 -0.097 0.000 2.325 197 Q HA 0.425 4.765 4.340 -0.000 0.000 0.262 197 Q C -1.023 174.701 176.000 -0.461 0.000 0.968 197 Q CA -0.311 55.339 55.803 -0.254 0.000 0.877 197 Q CB 1.290 29.866 28.738 -0.271 0.000 1.253 197 Q HN 0.241 nan 8.270 nan 0.000 0.448 198 T N 4.394 118.721 114.554 -0.378 0.000 2.913 198 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 198 T C -0.768 173.623 174.700 -0.515 0.000 1.029 198 T CA 0.255 62.177 62.100 -0.296 0.000 1.104 198 T CB 0.194 68.998 68.868 -0.108 0.000 0.964 198 T HN 0.454 nan 8.240 nan 0.000 0.532 199 Y N 1.896 122.270 120.300 0.124 0.000 2.376 199 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 199 Y C -0.091 175.940 175.900 0.219 0.000 0.970 199 Y CA -0.830 57.403 58.100 0.222 0.000 1.248 199 Y CB 0.777 39.380 38.460 0.239 0.000 1.117 199 Y HN 0.439 nan 8.280 nan 0.000 0.476 200 I N 4.124 124.862 120.570 0.280 0.000 2.436 200 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 200 I C -0.393 175.672 176.117 -0.086 0.000 1.010 200 I CA -0.705 60.642 61.300 0.079 0.000 1.098 200 I CB 1.126 39.139 38.000 0.023 0.000 1.266 200 I HN 0.642 nan 8.210 nan 0.000 0.434 201 c N 3.247 121.594 118.600 -0.422 0.000 2.366 201 c HA 0.718 5.288 4.570 -0.000 0.000 0.345 201 c C -0.438 173.379 174.090 -0.455 0.000 1.209 201 c CA -0.777 55.037 56.329 -0.858 0.000 2.050 201 c CB 0.444 41.922 42.510 -1.720 0.000 2.359 201 c HN 0.810 nan 8.230 nan 0.000 0.527 202 N N 1.308 119.774 118.700 -0.390 0.000 2.407 202 N HA 0.587 5.327 4.740 -0.000 0.000 0.277 202 N C -1.230 174.150 175.510 -0.217 0.000 0.995 202 N CA -0.499 52.413 53.050 -0.230 0.000 0.903 202 N CB 1.885 40.285 38.487 -0.143 0.000 1.218 202 N HN 0.639 nan 8.380 nan 0.000 0.487 203 V N 2.190 121.997 119.914 -0.180 0.000 2.417 203 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 203 V C -0.493 175.535 176.094 -0.110 0.000 1.024 203 V CA -0.668 61.542 62.300 -0.150 0.000 0.861 203 V CB 1.344 33.072 31.823 -0.158 0.000 0.985 203 V HN 0.658 nan 8.190 nan 0.000 0.436 204 N N 2.352 120.997 118.700 -0.092 0.000 2.400 204 N HA 0.373 5.113 4.740 -0.000 0.000 0.288 204 N C -0.810 174.681 175.510 -0.032 0.000 1.024 204 N CA -0.356 52.657 53.050 -0.062 0.000 0.894 204 N CB 0.912 39.362 38.487 -0.062 0.000 1.173 204 N HN 0.743 nan 8.380 nan 0.000 0.487 205 H N 2.685 121.670 119.070 -0.142 0.000 2.736 205 H HA 0.151 4.707 4.556 -0.000 0.000 0.271 205 H C 0.546 175.814 175.328 -0.099 0.000 1.184 205 H CA -0.218 55.738 56.048 -0.154 0.000 1.378 205 H CB 0.821 30.483 29.762 -0.167 0.000 1.428 205 H HN 0.604 nan 8.280 nan 0.000 0.500 206 K N 3.765 123.972 120.400 -0.321 0.000 2.009 206 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 206 K C -0.907 175.499 176.600 -0.323 0.000 1.049 206 K CA 1.485 57.618 56.287 -0.256 0.000 0.929 206 K CB -0.367 32.020 32.500 -0.188 0.000 0.714 206 K HN 0.423 nan 8.250 nan 0.000 0.440 207 P HA -0.080 nan 4.420 nan 0.000 0.223 207 P C 0.760 177.928 177.300 -0.220 0.000 1.151 207 P CA 1.249 64.147 63.100 -0.337 0.000 0.787 207 P CB 0.106 31.604 31.700 -0.337 0.000 0.788 208 S N -1.744 113.796 115.700 -0.267 0.000 2.557 208 S HA 0.073 4.543 4.470 -0.000 0.000 0.223 208 S C 0.712 175.318 174.600 0.011 0.000 0.969 208 S CA -0.343 57.876 58.200 0.031 0.000 0.927 208 S CB -1.504 61.899 63.200 0.339 0.000 0.806 208 S HN 0.119 nan 8.310 nan 0.000 0.489 209 N N 0.629 119.292 118.700 -0.061 0.000 2.686 209 N HA -0.150 4.590 4.740 -0.000 0.000 0.261 209 N C -1.275 174.232 175.510 -0.006 0.000 1.001 209 N CA 0.901 53.928 53.050 -0.038 0.000 0.764 209 N CB -1.042 37.429 38.487 -0.027 0.000 0.898 209 N HN 0.442 nan 8.380 nan 0.000 0.544 210 T N 1.595 116.156 114.554 0.012 0.000 2.840 210 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 210 T C -0.405 174.292 174.700 -0.005 0.000 0.991 210 T CA -0.537 61.576 62.100 0.022 0.000 0.964 210 T CB 1.584 70.493 68.868 0.068 0.000 0.954 210 T HN 0.138 nan 8.240 nan 0.000 0.438 211 K N 2.024 122.410 120.400 -0.024 0.000 2.259 211 K HA 0.832 5.152 4.320 -0.000 0.000 0.252 211 K C -1.122 175.447 176.600 -0.053 0.000 0.936 211 K CA -0.736 55.526 56.287 -0.043 0.000 0.810 211 K CB 2.056 34.531 32.500 -0.041 0.000 1.143 211 K HN 0.286 nan 8.250 nan 0.000 0.427 212 V N 1.787 121.657 119.914 -0.074 0.000 3.007 212 V HA 0.343 4.463 4.120 -0.000 0.000 0.311 212 V C -1.493 174.543 176.094 -0.097 0.000 1.120 212 V CA -0.975 61.275 62.300 -0.083 0.000 0.980 212 V CB 2.411 34.173 31.823 -0.102 0.000 1.033 212 V HN 0.787 nan 8.190 nan 0.000 0.429 213 D N 2.672 123.020 120.400 -0.086 0.000 2.440 213 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 213 D C -0.653 175.597 176.300 -0.083 0.000 1.180 213 D CA -0.621 53.320 54.000 -0.099 0.000 0.894 213 D CB 2.445 43.199 40.800 -0.076 0.000 1.111 213 D HN 0.261 nan 8.370 nan 0.000 0.544 214 K N 1.208 121.547 120.400 -0.103 0.000 2.143 214 K HA 0.218 4.538 4.320 -0.000 0.000 0.272 214 K C -0.218 176.362 176.600 -0.033 0.000 1.001 214 K CA -0.579 55.673 56.287 -0.058 0.000 0.915 214 K CB 1.390 33.855 32.500 -0.059 0.000 1.047 214 K HN 0.095 nan 8.250 nan 0.000 0.458 215 K N 3.646 124.056 120.400 0.016 0.000 2.292 215 K HA 0.239 4.559 4.320 -0.000 0.000 0.270 215 K C -1.167 175.493 176.600 0.099 0.000 1.062 215 K CA -0.575 55.745 56.287 0.056 0.000 0.916 215 K CB 0.858 33.385 32.500 0.045 0.000 1.166 215 K HN 0.327 nan 8.250 nan 0.000 0.458 216 V N 5.979 125.990 119.914 0.161 0.000 2.408 216 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 216 V C -0.057 176.154 176.094 0.194 0.000 1.047 216 V CA -0.133 62.282 62.300 0.192 0.000 0.937 216 V CB 0.860 32.849 31.823 0.276 0.000 0.999 216 V HN 0.800 nan 8.190 nan 0.000 0.472 217 E N 6.400 126.685 120.200 0.142 0.000 2.244 217 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 217 E C -2.823 173.841 176.600 0.106 0.000 0.914 217 E CA -2.581 53.895 56.400 0.126 0.000 0.794 217 E CB 1.087 30.842 29.700 0.092 0.000 1.210 217 E HN 0.307 nan 8.360 nan 0.000 0.414 218 P HA -0.156 nan 4.420 nan 0.000 0.263 218 P C -0.762 176.573 177.300 0.058 0.000 1.145 218 P CA 0.972 64.117 63.100 0.075 0.000 0.755 218 P CB 0.345 32.086 31.700 0.068 0.000 0.746 219 K N 0.000 120.429 120.400 0.049 0.000 2.780 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K CA 0.000 56.310 56.287 0.038 0.000 0.838 219 K CB 0.000 32.522 32.500 0.037 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543